4-(1,2,4-oxadiazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine

• ChemBase编号: 693823
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(noc1)C1CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: c1ccc2c(c1)CC(CCO2)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C18H23N3O2/c1-2-4-17-16(3-1)11-14(7-10-22-17)12-21-8-5-15(6-9-21)18-19-13-23-20-18/h1-4,13-15H,5-12H2
• InChIKey: DMOPBXFRPGHOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,2,4-oxadiazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
• IUPAC传统名: 4-(1,2,4-oxadiazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine
• 别名: 4-(1,2,4-oxadiazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5466692
• LogD (pH = 7.4): 1.0045421
• Log P: 2.8372352
• 摩尔折射率: 90.1966 cm^3
• 极化性: 34.037247 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.94
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3